Browsing by Author Narasimhan, Shobhana

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Issue DateTitleAuthor(s)
2009-04Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfacesPushpa, Raghani; Ghosh, Prasenjit; Narasimhan, Shobhana; de Gironcoli, Stefano
2009-12Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfacesGhosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana
2009-02Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001)Marathe, Madhura; Imam, Mighfar; Narasimhan, Shobhana
2010-02Elastic displacements and step interactions on metallic surfaces: Grazing-incidence x-ray diffraction and ab initio study of Au(332)Prevot, G; Girard, Y; Repain, V; Rousset, S; Coati, A; Garreau, Y; Paul, Jaita; Mammen, Nisha; Narasimhan, Shobhana
1992-09-07Elastic-Stress Domains and the Herringbone Reconstruction on Au(111)Narasimhan, Shobhana; Vanderbilt, David
2011-07-21Electronic properties of Fe clusters on a Au(111) surfaceDelga, Alexandre; Lagoute, Jerome; Repain, Vincent; Chacon, Cyril; Girard, Yann; Marathe, Madhura; Narasimhan, Shobhana; Rousset, Sylvie
2014Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory StudyDutta, Debosruti; Wood, Brandon C.; Bhide, Shreyas Y.; Ayappa, K. Ganapathy; Narasimhan, Shobhana
2003-01Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk CuNarasimhan, Shobhana; De Gironcoli, Stefano
2003-01Exchange–correlation errors at harmonic and anharmonic orders: the case of bulk CuPushpa, Raghani; Narasimhan, Shobhana
2015First principles investigations of nanomaterials for electronic, spintronic and gas storage applicationsNarasimhan, Shobhana; Ulman, Kanchan
1994First Principles Pseudopotential Calculations on Aluminum and Aluminum AlloysDavenport, J W; Chetty, N; Marr, R B; Narasimhan, Shobhana; Pasciak, J E; Peierls, R F; Weinert, M
2016First principles studies of adsorption, diffusion and reactivity of nanoclusters on surfacesNarasimhan, Shobhana; Mammen, Nisha
2020First principles studies of materials for energy applicationsNarasimhan, Shobhana; Acharya, Debdipto
2019Frist principles design of nanomaterials : tuning electronic, magnetic, chemical and topological propertiesNarasimhan, Shobhana; Banerjee, Rajdeep
2015Graphene oxide as an optimal candidate material for methane storageChouhan, Rajiv K.; Ulman, Kanchan; Narasimhan, Shobhana
2014India: shed the bad science imageNarasimhan, Shobhana
2008-05-12Interplay between bonding and magnetism in the binding of NO to Rh clustersGhosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana
2008-05-12Interplay between bonding and magnetism in the binding of NO to Rh clustersGhosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana
2007-06-28Lifting of Ir{100} reconstruction by CO adsorption: An ab initio studyGhosh, Prasenjit; Narasimhan, Shobhana; Jenkins, Stephen J; King, David A
2007-06-28Lifting of Irˆ100‰ reconstruction by CO adsorption: An ab initio studyGhosh, Prasenjit; Narasimhan, Shobhana; Jenkins, Stephen J; King, David A